MMsINC Database Search


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MMsINC code: MMs02196237

Type: Neutral
Formula: C₂₂H₂₀N₄O₂

SMILES:

O(C)c1cc(O)c(cc1CC)-c1nc(ncc1-c1nc2c(cc1)cccc2)N

InChI:

InChI=1/C22H20N4O2/c1-3-13-10-15(19(27)11-20(13)28-2)21-16(12-24-22(23)26-21)18-9-8-14-6-4-5-7-17(14)25-18/h4-12,27H,3H2,1-2H3,(H2,23,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.0717 kcal/mol

Physical Properties
Molecular Weight: 372.428 g/mol	logS: -6.35338	SlogP: 4.21757	Reactive groups: 0

Topological Properties
Globularity: 0.231222	Sterimol/B1: 2.36672	Sterimol/B2: 2.75165	Sterimol/B3: 6.54188
Sterimol/B4: 10.2607	Sterimol/L: 13.6344

Surface and Volume Properties
Accessible surface: 604.492	Positive charged surface: 418.409	Negative charged surface: 177.261	Volume: 356.5
Hydrophobic surface: 420.274	Hydrophilic surface: 184.218

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.